2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile

C17H24N4O2S — CID 75444793

IUPAC2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)N1CCN(C(=O)CN2CCC(CO)C2)CC1
InChIInChI=1S/C17H24N4O2S/c18-10-15(16-2-1-9-24-16)20-5-7-21(8-6-20)17(23)12-19-4-3-14(11-19)13-22/h1-2,9,14-15,22H,3-8,11-13H2
InChIKeyCLAQFBBINYNFFA-UHFFFAOYSA-N
MW348.47 g/mol
LogP0.77
Rot. Bonds5

About 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile

2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile (PubChem CID 75444793) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
PubChem CID75444793
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)N1CCN(C(=O)CN2CCC(CO)C2)CC1
InChIInChI=1S/C17H24N4O2S/c18-10-15(16-2-1-9-24-16)20-5-7-21(8-6-20)17(23)12-19-4-3-14(11-19)13-22/h1-2,9,14-15,22H,3-8,11-13H2
InChIKeyCLAQFBBINYNFFA-UHFFFAOYSA-N
XLogP0.77
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 97125253
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75515586
2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
CID 110349388
2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349425
(2R)-2-[4-[2-[(3R)-3-methylmorpholin-4-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 124845882
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349439
(2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 99700858
(2R)-2-[4-[2-[(3S)-3-hydroxypiperidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 95621579
2-[4-[2-(3-hydroxypiperidin-1-yl)acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 56805013
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111442669
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 115647928
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 62372272

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile (CID 75444793) is 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile is N#CC(c1cccs1)N1CCN(C(=O)CN2CCC(CO)C2)CC1.
What is the InChIKey of 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The InChIKey is CLAQFBBINYNFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c18-10-15(16-2-1-9-24-16)20-5-7-21(8-6-20)17(23)12-19-4-3-14(11-19)13-22/h1-2,9,14-15,22H,3-8,11-13H2.
What are the key properties of 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile has a molecular weight of 348.47 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 75444793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).